Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".
Notes: This is the Sc interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.
Citation: H.-H. Ahn, J. Hur, G. Xu, and W.-S. Ko (2026), "Atomistic insights into structural ordering effects on martensitic transformations in Mg-Sc shape memory alloys", Acta Materialia306, 121929. DOI: 10.1016/j.actamat.2026.121929.
Abstract: Mg-Sc shape memory alloys exhibit exceptionally low density but suffer from very low transformation temperatures. Here, we combine first-principles calculations, phonon analysis, molecular dynamics simulations, and hybrid Monte Carlo/molecular dynamics to uncover the atomic-scale mechanisms governing phase transformations in Mg-Sc alloys. Our results reveal that partial atomic ordering is essential for reversible martensitic transformations, with partially ordered B2 austenite and B19 martensite structures being thermodynamically favored over their disordered counterparts across compositions of 15-25 at.% Sc. This ordered transformation pathway exhibits remarkable composition sensitivity: reducing Sc content progressively stabilizes martensite relative to austenite, driving increases in the transformation temperature consistent with reported experimental trends. This comprehensive atomistic understanding provides a clear strategy for developing ambient-temperature lightweight SMAs through compositional optimization and controlled ordering.
See Computed Properties Notes: These files were provided by Won-Seok Ko on June 2, 2026. The README.md file contains usage notes, element ordering, reference structures, and recommended cutoff values. File(s):